CID 49772025

[(2r,3r,4s,5r,6r)-3,4,5-triacetoxy-6-[5,6-dichloro-2-[(8-methoxy-2-oxo-chromen-3-yl)methylsulfanyl]benzimidazol-1-yl]tetrahydropyran-2-yl]methyl acetate

Structural Information

Molecular Formula
C32H30Cl2N2O12S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C3=CC(=C(C=C3N=C2SCC4=CC5=C(C(=CC=C5)OC)OC4=O)Cl)Cl)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C32H30Cl2N2O12S/c1-14(37)43-12-25-27(44-15(2)38)28(45-16(3)39)29(46-17(4)40)30(47-25)36-23-11-21(34)20(33)10-22(23)35-32(36)49-13-19-9-18-7-6-8-24(42-5)26(18)48-31(19)41/h6-11,25,27-30H,12-13H2,1-5H3/t25-,27-,28+,29-,30-/m1/s1
InChIKey
WGDAGSUUOOXCHC-LXRLAABLSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5,6-dichloro-2-[(8-methoxy-2-oxochromen-3-yl)methylsulfanyl]benzimidazol-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

736.08966 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.09694 255.5
[M+Na]+ 759.07888 261.5
[M-H]- 735.08238 266.2
[M+NH4]+ 754.12348 253.0
[M+K]+ 775.05282 264.2
[M+H-H2O]+ 719.08692 248.2
[M+HCOO]- 781.08786 253.0
[M+CH3COO]- 795.10351 280.0
[M+Na-2H]- 757.06433 250.0
[M]+ 736.08911 276.6
[M]- 736.09021 276.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.